2-[1-cyclopropylethyl(methyl)amino]-5-methylbenzenecarbothioamide

C14H20N2S — CID 107928569

IUPAC2-[1-cyclopropylethyl(methyl)amino]-5-methylbenzenecarbothioamide
SMILESCc1ccc(N(C)C(C)C2CC2)c(C(N)=S)c1
InChIInChI=1S/C14H20N2S/c1-9-4-7-13(12(8-9)14(15)17)16(3)10(2)11-5-6-11/h4,7-8,10-11H,5-6H2,1-3H3,(H2,15,17)
InChIKeyNVYFZBFVAASGJU-UHFFFAOYSA-N
MW248.39 g/mol
LogP2.86
Rot. Bonds4

About 2-[1-cyclopropylethyl(methyl)amino]-5-methylbenzenecarbothioamide

2-[1-cyclopropylethyl(methyl)amino]-5-methylbenzenecarbothioamide (PubChem CID 107928569) has the molecular formula C14H20N2S and a molecular weight of 248.39 g/mol. Its IUPAC name is 2-[1-cyclopropylethyl(methyl)amino]-5-methylbenzenecarbothioamide.

Molecular Properties

Compound Name2-[1-cyclopropylethyl(methyl)amino]-5-methylbenzenecarbothioamide
PubChem CID107928569
Molecular FormulaC14H20N2S
Molecular Weight248.39 g/mol
Exact Mass248.13
IUPAC Name2-[1-cyclopropylethyl(methyl)amino]-5-methylbenzenecarbothioamide
SMILESCc1ccc(N(C)C(C)C2CC2)c(C(N)=S)c1
InChIInChI=1S/C14H20N2S/c1-9-4-7-13(12(8-9)14(15)17)16(3)10(2)11-5-6-11/h4,7-8,10-11H,5-6H2,1-3H3,(H2,15,17)
InChIKeyNVYFZBFVAASGJU-UHFFFAOYSA-N
XLogP2.86
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.39
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[1-cyclopropylethyl(methyl)amino]-5-fluorobenzenecarbothioamide
CID 55232697
5-methyl-2-[methyl(thiolan-3-yl)amino]benzenecarbothioamide
CID 107928532
3-[1-cyclopropylethyl(methyl)amino]pyridazine-4-carbothioamide
CID 80511923
5-methyl-2-(N,2,4-trimethylanilino)benzenecarbothioamide
CID 107928865
2-[cyclopropyl(cyclopropylmethyl)amino]-5-methylbenzenecarbothioamide
CID 107929043
2-[(1,1-dioxothiolan-3-yl)-methylamino]-5-methylbenzenecarbothioamide
CID 107928586
2-[4-(1-hydroxyethyl)piperidin-1-yl]-5-methylbenzenecarbothioamide
CID 107929374
5-methyl-2-[methyl-(1-methylpiperidin-3-yl)amino]benzenecarbothioamide
CID 107928908
3-amino-4-[1-cyclopropylethyl(methyl)amino]benzamide
CID 43568852
5-methyl-2-(4-propan-2-ylpiperidin-1-yl)benzenecarbothioamide
CID 107929367
4-[1-cyclopropylethyl(methyl)amino]-3,5-difluorobenzenecarbothioamide
CID 81286737
5-methyl-2-[methyl(oxan-3-ylmethyl)amino]benzenecarbothioamide
CID 107928994

Frequently Asked Questions

What is the IUPAC name of 2-[1-cyclopropylethyl(methyl)amino]-5-methylbenzenecarbothioamide?
The IUPAC name of 2-[1-cyclopropylethyl(methyl)amino]-5-methylbenzenecarbothioamide (CID 107928569) is 2-[1-cyclopropylethyl(methyl)amino]-5-methylbenzenecarbothioamide.
What is the SMILES notation for 2-[1-cyclopropylethyl(methyl)amino]-5-methylbenzenecarbothioamide?
The canonical SMILES for 2-[1-cyclopropylethyl(methyl)amino]-5-methylbenzenecarbothioamide is Cc1ccc(N(C)C(C)C2CC2)c(C(N)=S)c1.
What is the InChIKey of 2-[1-cyclopropylethyl(methyl)amino]-5-methylbenzenecarbothioamide?
The InChIKey is NVYFZBFVAASGJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2S/c1-9-4-7-13(12(8-9)14(15)17)16(3)10(2)11-5-6-11/h4,7-8,10-11H,5-6H2,1-3H3,(H2,15,17).
What are the key properties of 2-[1-cyclopropylethyl(methyl)amino]-5-methylbenzenecarbothioamide?
2-[1-cyclopropylethyl(methyl)amino]-5-methylbenzenecarbothioamide has a molecular weight of 248.39 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-cyclopropylethyl(methyl)amino]-5-methylbenzenecarbothioamide is sourced from PubChem (CID 107928569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).